4-(5-bromo-3-methylpyridin-2-yl)piperazin-2-one

• ChemBase ID: 48630
• Molecular Formular: C10H12BrN3O
• Molecular Mass: 270.12578
• Monoisotopic Mass: 269.01637402
• SMILES: c1(N2CC(=O)NCC2)ncc(cc1C)Br
• Canonical SMILES: O=C1NCCN(C1)c1ncc(cc1C)Br
• InChI: InChI=1S/C10H12BrN3O/c1-7-4-8(11)5-13-10(7)14-3-2-12-9(15)6-14/h4-5H,2-3,6H2,1H3,(H,12,15)
• InChIKey: FPJZKEIFKAEAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-3-methylpyridin-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-(5-bromo-3-methylpyridin-2-yl)piperazin-2-one
• Synonyms: 4-(5-Bromo-3-methyl-2-pyridinyl)-2-piperazinone

Database IDs

• MDL Number: MFCD13561924
• PubChem SID: 162053393
• PubChem CID: 53409922

CALCULATED PROPERTIES

• Acid pKa: 12.978647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3452349
• LogD (pH = 7.4): 1.4617149
• Log P: 1.4634407
• Molar Refractivity: 62.1417 cm^3
• Polarizability: 23.075808 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false